2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C124H138F10N24O12 — CID 167610705

IUPAC2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/2C33H37FN6O3.2C29H32F4N6O3/c2*1-21-8-5-9-23-10-6-12-26(30(21)23)29-16-28-27(20-42-29)31(37-33(36-28)43-19-24-11-7-13-38(24)4)39-14-15-40(32(41)22(2)34)25(18-39)17-35-3;2*1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h2*5-6,8-10,12,24-25,29H,2,7,11,13-20H2,1,4H3;2*4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t24-,25-,29+;24-,25-,29-;19-,20-,25+;19-,20-,25-/m0000/s1
InChIKeyKZSMXTPXWISTSI-PQPWPMIFSA-N
MW2346.60 g/mol
LogP17.69
Rot. Bonds28

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167610705) has the molecular formula C124H138F10N24O12 and a molecular weight of 2346.60 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID167610705
Molecular FormulaC124H138F10N24O12
Molecular Weight2346.60 g/mol
Exact Mass2345.08
IUPAC Name2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F
InChIInChI=1S/2C33H37FN6O3.2C29H32F4N6O3/c2*1-21-8-5-9-23-10-6-12-26(30(21)23)29-16-28-27(20-42-29)31(37-33(36-28)43-19-24-11-7-13-38(24)4)39-14-15-40(32(41)22(2)34)25(18-39)17-35-3;2*1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h2*5-6,8-10,12,24-25,29H,2,7,11,13-20H2,1,4H3;2*4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t24-,25-,29+;24-,25-,29-;19-,20-,25+;19-,20-,25-/m0000/s1
InChIKeyKZSMXTPXWISTSI-PQPWPMIFSA-N
XLogP17.69
TPSA301.56 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.60
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167610705) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2ccccc2C(F)(F)F)C3)CCN1C(=O)C(=C)F.
What is the InChIKey of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KZSMXTPXWISTSI-PQPWPMIFSA-N. The full InChI is InChI=1S/2C33H37FN6O3.2C29H32F4N6O3/c2*1-21-8-5-9-23-10-6-12-26(30(21)23)29-16-28-27(20-42-29)31(37-33(36-28)43-19-24-11-7-13-38(24)4)39-14-15-40(32(41)22(2)34)25(18-39)17-35-3;2*1-18(30)27(40)39-12-11-38(15-20(39)14-34-2)26-22-17-41-25(21-8-4-5-9-23(21)29(31,32)33)13-24(22)35-28(36-26)42-16-19-7-6-10-37(19)3/h2*5-6,8-10,12,24-25,29H,2,7,11,13-20H2,1,4H3;2*4-5,8-9,19-20,25H,1,6-7,10-17H2,3H3/t24-,25-,29+;24-,25-,29-;19-,20-,25+;19-,20-,25-/m0000/s1.
What are the key properties of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2346.60 g/mol, XLogP of 17.69, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7S)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[(7R)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167610705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).